tert-butyl N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 52618
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(NC1(CN(CC1)Cc1ccccc1)CO)OC(C)(C)C
• Canonical SMILES: OCC1(CCN(C1)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-16(2,3)22-15(21)18-17(13-20)9-10-19(12-17)11-14-7-5-4-6-8-14/h4-8,20H,9-13H2,1-3H3,(H,18,21)
• InChIKey: YAJSWXXRXAAIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-Butyl 1-benzyl-3-(hydroxymethyl)pyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 475469-14-8
• MDL Number: MFCD06410561
• PubChem SID: 162057381
• PubChem CID: 10913806

CALCULATED PROPERTIES

• Acid pKa: 13.992273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67572933
• LogD (pH = 7.4): 1.0884459
• Log P: 1.7916248
• Molar Refractivity: 86.172 cm^3
• Polarizability: 33.900524 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%